Theoretical study of hydrogen bonding interactions on MDI-based polyurethane

2010 ◽  
Vol 16 (8) ◽  
pp. 1391-1399 ◽  
Author(s):  
Cuili Zhang ◽  
Jinlian Hu ◽  
Shaojun Chen ◽  
Fenglong Ji
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Theoretical study on the hydrogen bonding interactions in 1:1 supermolecular complexes of noradrenaline with water

2012 ◽  
Vol 23 (4) ◽  
pp. 1163-1172 ◽  
Author(s):  
Hongke Wang ◽  
Zhengguo Huang ◽  
Tingting Shen ◽  
Lingfei Guo
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

Hydrogen-bonding interactions in monomeric dimethylcuprates. A theoretical study

2008 ◽  
Vol 861 (1-3) ◽  
pp. 85-96 ◽  
Author(s):  
Piotr Dem′yanov ◽  
Pavel Polestshuk ◽  
Ruth Gschwind
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water

2016 ◽  
Vol 22 (4) ◽  
Author(s):  
Yan-Zhen Zheng ◽  
Yu Zhou ◽  
Qin Liang ◽  
Da-Fu Chen ◽  
Rui Guo
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution

2011 ◽  
Vol 15 (03) ◽  
pp. 202-210 ◽  
Author(s):  
Ji-Feng Liu
Keyword(s):  
Hydrogen Bonding ◽  
Absorption Band ◽  
Water Molecule ◽  
Chlorophyll A ◽  
Absorption Spectra ◽  
Density Functional ◽  
Theoretical Study ◽  
Absorption Bands ◽  
Hydrogen Bonding Interactions ◽  
Explicit Water

In the present work, explicit water molecule and solvent-field effects on the absorption spectrum of chlorophyll a have been studied using time-dependent density functional theory (TDDFT) method. Calculated results show that the one complex and two water coordinated complexes formed by concerted coordination and hydrogen-bonding interactions would be the most preferable conformations of chlorophyll a in aqueous surroundings. Moreover, four obvious absorption bands are assigned by comparing the theoretically simulated absorption spectra with the experimental ones. The theoretical study shows that the explicit water molecule interactions slightly influence the first absorption band. However, the water coordination and hydrogen-bonding interactions can significantly affect the second absorption band which has a strong red-shift. The solvent-field effect due to the polarity of water on absorptions in Q-bands is relatively smaller than that on absorptions in B-bands. As a consequence, our theoretical study on the absorption spectra in the 350–400 nm region presents that the absorption strength in this region was influenced by the explicit coordination and hydrogen bonding interactions from water molecules, significantly.

Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5-Hydroxytryptamine with Water

2013 ◽  
Vol 31 (8) ◽  
pp. 1079-1086 ◽  
Author(s):  
Lingfei Guo ◽  
Zhengguo Huang ◽  
Tingting Shen ◽  
Lingling Ma ◽  
Xiqian Niu
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

scholarly journals Hydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical Study

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Yan-Zhen Zheng ◽  
Yu Zhou ◽  
Qin Liang ◽  
Da-Fu Chen ◽  
Rui Guo ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions

scholarly journals THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES

2018 ◽  
Vol 63 (1) ◽  
pp. 3788-3794 ◽  
Author(s):  
Meifang Xu ◽  
Bohai Zhang ◽  
Qi Wang ◽  
Yuan Yuan ◽  
Le Sun ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interactions
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